!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26963.442509
!DATE
PBC    7.3976    7.3976    7.3977   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Al       0.000000000    7.397589289    3.698826460 CORE 0      al      Al  0.043
Al       0.000000000    3.698794644    7.397652920 CORE 0      al      Al  0.043
Fe       0.000000000    3.698794644    3.698826460 CORE 0      fe      Fe  1.971
Fe       3.698794644    7.397589289    7.397652920 CORE 0      fe      Fe  1.971
Al       3.698794644    7.397589289    3.698826460 CORE 0      al      Al  0.043
Fe       3.698794644    3.698794644    0.000000000 CORE 0      fe      Fe  1.971
Fe       3.698794644    3.698794644    3.698826460 CORE 0      fe      Fe  1.971
Fe       1.843606109    1.843606109    1.849413230 CORE 0      fe      Fe  1.971
Fe       1.843606109    1.843606109    5.548239690 CORE 0      fe      Fe  1.971
Fe       1.843606109    5.553983180    1.849413230 CORE 0      fe      Fe  1.971
Fe       1.843606109    5.553983180    5.548239690 CORE 0      fe      Fe  1.971
Fe       5.553983180    1.843606109    1.849413230 CORE 0      fe      Fe  1.971
Fe       5.553983180    1.843606109    5.548239690 CORE 0      fe      Fe  1.971
Fe       5.553983180    5.553983180    1.849413230 CORE 0      fe      Fe  1.971
Fe       5.553983180    5.553983180    5.548239690 CORE 0      fe      Fe  1.971
O        1.834708928    1.846331997    7.397652920 CORE 0      o       O   0.513
O        1.846331997    1.834708928    3.698826460 CORE 0      o       O   0.513
O        1.834708928    5.551257291    7.397652920 CORE 0      o       O   0.513
O        1.846331997    5.562880361    3.698826460 CORE 0      o       O   0.513
O        5.562880361    1.846331997    7.397652920 CORE 0      o       O   0.513
O        5.551257291    1.834708928    3.698826460 CORE 0      o       O   0.513
O        5.562880361    5.551257291    7.397652920 CORE 0      o       O   0.513
O        5.551257291    5.562880361    3.698826460 CORE 0      o       O   0.513
O        0.000000000    1.840449969    1.843035794 CORE 0      o       O   0.513
O        0.000000000    1.840449969    5.554617126 CORE 0      o       O   0.513
O        0.000000000    5.557139320    1.843035794 CORE 0      o       O   0.513
O        0.000000000    5.557139320    5.554617126 CORE 0      o       O   0.513
O        3.698794644    1.840566904    1.854623506 CORE 0      o       O   0.513
O        3.698794644    1.840566904    5.543029414 CORE 0      o       O   0.513
O        3.698794644    5.557022385    1.854623506 CORE 0      o       O   0.513
O        3.698794644    5.557022385    5.543029414 CORE 0      o       O   0.513
O        1.840449969    7.397589289    1.855790666 CORE 0      o       O   0.513
O        1.840449969    7.397589289    5.541862254 CORE 0      o       O   0.513
O        1.840566904    3.698794644    1.844202954 CORE 0      o       O   0.513
O        1.840566904    3.698794644    5.553449966 CORE 0      o       O   0.513
O        5.557139320    7.397589289    1.855790666 CORE 0      o       O   0.513
O        5.557139320    7.397589289    5.541862254 CORE 0      o       O   0.513
O        5.557022385    3.698794644    1.844202954 CORE 0      o       O   0.513
O        5.557022385    3.698794644    5.553449966 CORE 0      o       O   0.513
end
end
